Heterogeneous activation of peroxymonosulfate by SBA-15 supported Co-based bimetallic catalysts for unsymmetrical dimethylhydrazine degradation in water

Huang, Yuanzheng; Jia, Ying; Zuo, Li; Huo, Yonggang; Liu, Ruo-Yu; Hou, Li’an

doi:10.1016/j.cej.2022.138054

Cited by 13 publications

(4 citation statements)

References 65 publications

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“…Frontier electron density (FED) is the electron density function corresponding to the frontier orbital (HOMO or LUMO), which is calculated for each atom in predicting reaction sites. ,,,,− It can also be referred to as “frontier atomic population”. The calculation method of FED is: 2 normalF normalE normalD normalH normalO normalM normalO 2 = 2 × normalΘ normalA normalH normalO normalM normalO normalF normalE normalD normalH normalO normalM normalO 2 + normalF normalE normalD normalL normalU normalM normalO 2 = normalΘ normalA normalH normalO normalM normalO + normalΘ normalA normalL normalU normalM normalO where Θ A HOMO and Θ A LUMO are the contributions of the HOMO and LUMO of atom A, respectively.…”

Section: Reactive Active Site Prediction Based On Target Molecule Pro...mentioning

confidence: 99%

“…Tan et al 56 investigated the degradation of antiinflammatory drugs in the LED-365/Cl system and successfully predicted the reactive sites of •OH and active chlorine by utilizing the maximum FED HOMO 2 values of acetaminophen and its derivatives. Huang et al 50 investigated the degradation of asymmetric dimethylhydrazine using bimetallic-supported SBA-15 activated persulfate (PMS) and observed that tertiary and primary amine nitrogen, possessing the highest FED HOMO the electrophilic attack mode for SO 4 • − and free radical attack mode for •OH. Additional cases are summarized in Table S2.…”

Section: Frontier Electron Densitymentioning

confidence: 99%

Section: Reactive Active Site Prediction Based On Target Molecule Pro...mentioning

confidence: 99%

“…Tan et al investigated the degradation of anti-inflammatory drugs in the LED-365/Cl system and successfully predicted the reactive sites of ·OH and active chlorine by utilizing the maximum FED HOMO 2 values of acetaminophen and its derivatives. Huang et al investigated the degradation of asymmetric dimethylhydrazine using bimetallic-supported SBA-15 activated persulfate (PMS) and observed that tertiary and primary amine nitrogen, possessing the highest FED HOMO 2 + FED LUMO 2 , exhibited the greatest reactivity toward electrophilic active species (·OH, SO 4 · – , 1 O 2 ) in the system. It is essential to consider both FED HOMO 2 and FED HOMO 2 + FED LUMO 2 when the active substances in the system attack target molecules in a complex manner.…”

Section: Reactive Active Site Prediction Based On Target Molecule Pro...mentioning

confidence: 99%

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Advanced oxidation processes (AOPs) have a broad range of potential applications in the treatment of emerging refractory emerging pollutants. However, due to the presence of highly reactive substances such as free radicals that are difficult to capture, it is challenging to investigate the mechanism of AOPs at the elementary reaction level. The conventional methods, such as electron spin resonance (ESR), free radical quantification, and free radical quenching, are plagued by systematic issues that have led to bottlenecks in the field of AOP studies. The development of computational chemistry theory and computer performance provides a new method to study the mechanism of AOPs through density functional theory (DFT) calculation. Due to its excellent cost–performance benefit, DFT calculations for aperiodic small molecules have become popular in the field of AOPs. In this paper, a comprehensive review is presented on the applications of DFT calculations for predicting active sites and exploring reaction selectivity and oxidant activation mechanisms. A systematic classification of methods related to molecular descriptors and transition states is provided. Furthermore, some current research issues are identified, and future development prospects and challenges are discussed.

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Section: Reactive Active Site Prediction Based On Target Molecule Pro...mentioning

confidence: 99%

Section: Frontier Electron Densitymentioning

confidence: 99%

Section: Reactive Active Site Prediction Based On Target Molecule Pro...mentioning

confidence: 99%

Section: Reactive Active Site Prediction Based On Target Molecule Pro...mentioning

confidence: 99%

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A Mini Review on the Synthesis of Mesoporous Silica and its Application in Antibiotic Removal

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Li,

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In recent years, antibiotics have been widely used in multiple fields such as agriculture, forestry, animal husbandry as well as human health due to their high efficiency and low price in treating bacterial infections. However, the misuse of antibiotics has posed a serious threat to both ecological environment and human health, resulting in the antibiotic contamination as a global issue. Therefore, the development of novel materials and technologies to remove antibiotics from water has become a research frontier and hotspot. Meanwhile, mesoporous silica materials have been gradually used in the removal of antibiotics via adsorption and degradation due to their controllable structure, tunable pore size as well as diverse sources. This mini review focuses on the research progress of mesoporous silica in removing antibiotics from aquatic environments. The main types and controllable synthesis procedures of mesoporous silica is introduced first, followed by their application in antibiotics removal via both adsorption and catalytic degradation. Furthermore, it proposes the future directions of this field, providing insights for the use of mesoporous silica materials in water pollution control.

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Enhanced adsorption of odorous NH3 using transition metals (Cu, Fe, Ni, Mn, Ce) modified activated carbon

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Heterogeneous activation of peroxymonosulfate by SBA-15 supported Co-based bimetallic catalysts for unsymmetrical dimethylhydrazine degradation in water

Cited by 13 publications

References 65 publications

DFT Calculation of Nonperiodic Small Molecular Systems to Predict the Reaction Mechanism of Advanced Oxidation Processes: Challenges and Perspectives

DFT Calculation of Nonperiodic Small Molecular Systems to Predict the Reaction Mechanism of Advanced Oxidation Processes: Challenges and Perspectives

A Mini Review on the Synthesis of Mesoporous Silica and its Application in Antibiotic Removal

Enhanced adsorption of odorous NH3 using transition metals (Cu, Fe, Ni, Mn, Ce) modified activated carbon

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